2-(3-ethyl-4-propan-2-ylpiperazine-1-carbonyl)benzonitrile

C17H23N3O — CID 70715154

IUPAC2-(3-ethyl-4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
SMILESCCC1CN(C(=O)c2ccccc2C#N)CCN1C(C)C
InChIInChI=1S/C17H23N3O/c1-4-15-12-19(9-10-20(15)13(2)3)17(21)16-8-6-5-7-14(16)11-18/h5-8,13,15H,4,9-10,12H2,1-3H3
InChIKeyJLFPFBDRJCDMGJ-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.50
Rot. Bonds3

About 2-(3-ethyl-4-propan-2-ylpiperazine-1-carbonyl)benzonitrile

2-(3-ethyl-4-propan-2-ylpiperazine-1-carbonyl)benzonitrile (PubChem CID 70715154) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-(3-ethyl-4-propan-2-ylpiperazine-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-(3-ethyl-4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
PubChem CID70715154
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name2-(3-ethyl-4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
SMILESCCC1CN(C(=O)c2ccccc2C#N)CCN1C(C)C
InChIInChI=1S/C17H23N3O/c1-4-15-12-19(9-10-20(15)13(2)3)17(21)16-8-6-5-7-14(16)11-18/h5-8,13,15H,4,9-10,12H2,1-3H3
InChIKeyJLFPFBDRJCDMGJ-UHFFFAOYSA-N
XLogP2.50
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-propan-2-ylpiperazine-1-carbonyl)benzonitrile?
The IUPAC name of 2-(3-ethyl-4-propan-2-ylpiperazine-1-carbonyl)benzonitrile (CID 70715154) is 2-(3-ethyl-4-propan-2-ylpiperazine-1-carbonyl)benzonitrile.
What is the SMILES notation for 2-(3-ethyl-4-propan-2-ylpiperazine-1-carbonyl)benzonitrile?
The canonical SMILES for 2-(3-ethyl-4-propan-2-ylpiperazine-1-carbonyl)benzonitrile is CCC1CN(C(=O)c2ccccc2C#N)CCN1C(C)C.
What is the InChIKey of 2-(3-ethyl-4-propan-2-ylpiperazine-1-carbonyl)benzonitrile?
The InChIKey is JLFPFBDRJCDMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-4-15-12-19(9-10-20(15)13(2)3)17(21)16-8-6-5-7-14(16)11-18/h5-8,13,15H,4,9-10,12H2,1-3H3.
What are the key properties of 2-(3-ethyl-4-propan-2-ylpiperazine-1-carbonyl)benzonitrile?
2-(3-ethyl-4-propan-2-ylpiperazine-1-carbonyl)benzonitrile has a molecular weight of 285.39 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-propan-2-ylpiperazine-1-carbonyl)benzonitrile is sourced from PubChem (CID 70715154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).